Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations

Ab initio inspection of thermophysical experiments for zirconium near melting

“…However, it should be noted, that the classic molecular dynamics with empirical interatomic EAM potential predicts an initially steep melting curve for Zr (dT m /dP = 64 K/GPa at P = 0 GPa) that quickly flattens out at higher pressures [123]. Moreover, recently similar steep behavior of the melting curve at low pressures was confirmed in experiments for Ti [124].…”

Experimental melting curve of zirconium metal to 37 GPa

“…Melt line of zirconium (red). Data from our LHDAC experiments are combined with results from the higher pressure LHDAC experiments from Parisiades et al [12] and the lower pressure atomistic simulations from Smirnova et al [13] using the embedded-atom method. The stability fields of the solid phases of zirconium (α-hcp, β-bcc, and ω-hexagonal) are shown with the boundaries calculated from Greeff [11].…”

“…At P = 10 GPa, our melting temperature is 2300(200) K which is identical, considering mutual uncertainties, to the T m = ∼2260 [12] (blue, dotted line) are based on laser-heated diamond-anvil cell experiments. The curve from Smirnova et al [13] (blue, dashed line) is from calculations using embedded-atom method empirical potentials. The aggregate curve (red, solid line) from this study is based on the melt line produced from fitting the combined data from our experiments, Parisiades et al [12] and Smirnova et al [13] in figure 6.…”

“…The static compression work has been complemented by shock compression, ramp compression [10], and first-principles calculations [11]. There has been much less work on the hightemperature behavior, in particular investigations of melting of Zr at high pressure, with only one experimental study covering a pressure range of ∼29-80 GPa [12] in addition to atomistic simulations below 12 GPa [13].…”

“…The laserspeckle method [25] identifies melting based on changes in the interference pattern from an argon laser shined on the surface of the sample. Theoretically, melting curves of metals have been determined using first-principles calculations [26], atomistic simulations using empirical potentials [13], or a combination of the two methods [27]. Some of the earlier melting curves measured in the LHDAC significantly disagree with those measured by shock compression or calculated using theoretical approaches.…”